3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H26N4O2 — CID 58366031

IUPAC3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N4O2/c1-5-16-8-6-7-9-19(16)23-21-22(27-28-24(21)26(2,3)4)25(31)30(23)18-12-10-17(11-13-18)20-14-15-32-29-20/h6-15,23H,5H2,1-4H3,(H,27,28)
InChIKeyWTWTVBWYWPXEPN-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.67
Rot. Bonds4

About 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58366031) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58366031
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H26N4O2/c1-5-16-8-6-7-9-19(16)23-21-22(27-28-24(21)26(2,3)4)25(31)30(23)18-12-10-17(11-13-18)20-14-15-32-29-20/h6-15,23H,5H2,1-4H3,(H,27,28)
InChIKeyWTWTVBWYWPXEPN-UHFFFAOYSA-N
XLogP5.67
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58366031) is 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CCc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is WTWTVBWYWPXEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-5-16-8-6-7-9-19(16)23-21-22(27-28-24(21)26(2,3)4)25(31)30(23)18-12-10-17(11-13-18)20-14-15-32-29-20/h6-15,23H,5H2,1-4H3,(H,27,28).
What are the key properties of 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 426.52 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58366031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).